Head of Computational Chemistry for Molecule Discovery

Eli Lilly and Company; Louisville (CO); On-site; USD 194,000 - 339,000; Full time

Benefits offered by this job

Company bonus

Comprehensive benefits

Job summary

Eli Lilly and Company is seeking a highly skilled Computational Chemist to advance small molecule drug discovery with state-of-the-art virtual screening, AI/ML, and cheminformatics. You will work closely with the LSMD and ExploR&D teams to design and optimize lead molecules across multiple targets.

The role requires a strong background in Python, RDKit/OpenEye, and modern ML libraries, plus the ability to collaborate across disciplines in a fast-paced environment and travel up to 20%.

Qualifications

• PhD in Computational Chemistry, Cheminformatics, CompBiophysics or related field, with 7+ years research/industry experience; or MS with 10+ years; or BS with 15+ years.
• Proven record applying computational chemistry, virtual screening, and cheminformatics to accelerate discovery and lead optimization.

Responsibilities

• Lead computation-driven discovery across target classes and modalities.
• Collaborate with biotech teams and external partners to design screening libraries and models.
• Apply ML/AI to library design, hit prioritization and lead optimization.
• Leverage TuneLab platform for predictive modeling and design hypotheses.
• Deliver data-driven insights to accelerate project decisions.
• Collaborate across disciplines to expand computational capabilities into new modalities.

Skills

Python

AI/ML

Computational chemistry

Drug discovery

Education

PhD in Computational Chemistry or related field

MS with 10+ years experience

BS with 15+ years experience

Tools

RDKit

OpenEye

PyTorch

scikit-learn

Job description

Eli Lilly and Company is seeking a highly skilled Computational Chemist to advance small molecule drug discovery with state-of-the-art virtual screening, AI/ML, and cheminformatics. You will work closely with the LSMD and ExploR&D teams to design and optimize lead molecules across multiple targets.

The role requires a strong background in Python, RDKit/OpenEye, and modern ML libraries, plus the ability to collaborate across disciplines in a fast-paced environment and travel up to 20%.